MMsINC Database Search


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MMsINC code: MMs01253195

Type: Neutral
Formula: C₂₄H₂₇NO₆

SMILES:

o1cccc1Cn1c(C)c(cc1C)C(=O)COC(=O)c1cc(OC)c(OC(C)C)cc1

InChI:

InChI=1/C24H27NO6/c1-15(2)31-22-9-8-18(12-23(22)28-5)24(27)30-14-21(26)20-11-16(3)25(17(20)4)13-19-7-6-10-29-19/h6-12,15H,13-14H2,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.558 kcal/mol

Physical Properties
Molecular Weight: 425.481 g/mol	logS: -5.10452	SlogP: 4.84814	Reactive groups: 0

Topological Properties
Globularity: 0.0330427	Sterimol/B1: 3.17461	Sterimol/B2: 3.19683	Sterimol/B3: 4.93093
Sterimol/B4: 7.7044	Sterimol/L: 21.1724

Surface and Volume Properties
Accessible surface: 757.431	Positive charged surface: 477.953	Negative charged surface: 279.479	Volume: 415.875
Hydrophobic surface: 613.6	Hydrophilic surface: 143.831

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.